N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide

C27H29N5O6 — CID 45268867

IUPACN-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C27H29N5O6/c1-4-31-26(35)23-25(32(27(31)36)14-5-15-37-3)30-24(29-23)19-8-12-21(13-9-19)38-16-22(34)28-20-10-6-18(7-11-20)17(2)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyAKZIEFVYNBPYOK-UHFFFAOYSA-N
MW519.56 g/mol
LogP2.83
Rot. Bonds11

About N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide

N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide (PubChem CID 45268867) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
PubChem CID45268867
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC NameN-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C27H29N5O6/c1-4-31-26(35)23-25(32(27(31)36)14-5-15-37-3)30-24(29-23)19-8-12-21(13-9-19)38-16-22(34)28-20-10-6-18(7-11-20)17(2)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyAKZIEFVYNBPYOK-UHFFFAOYSA-N
XLogP2.83
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide
CID 45267991
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11755364
N-(4-acetylphenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11627494
N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 14485006
N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 110171671
2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
CID 11531449
2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide
CID 11561715
(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide
CID 100985617
ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 159388608
2-(4-acetylphenoxy)-N-[4-(cyanomethoxy)phenyl]acetamide
CID 30873439
8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465125
4-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2710766

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide (CID 45268867) is N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide is CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCCOC)c1=O.
What is the InChIKey of N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
The InChIKey is AKZIEFVYNBPYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-4-31-26(35)23-25(32(27(31)36)14-5-15-37-3)30-24(29-23)19-8-12-21(13-9-19)38-16-22(34)28-20-10-6-18(7-11-20)17(2)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30).
What are the key properties of N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide?
N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide has a molecular weight of 519.56 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide is sourced from PubChem (CID 45268867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).